(1R)-1-(2-nitrophenyl)butane-1,4-diamine

C10H15N3O2 — CID 171198283

IUPAC(1R)-1-(2-nitrophenyl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2/c11-7-3-5-9(12)8-4-1-2-6-10(8)13(14)15/h1-2,4,6,9H,3,5,7,11-12H2/t9-/m1/s1
InChIKeyYQRMNGZVRUKBAD-SECBINFHSA-N
MW209.25 g/mol
LogP1.33
Rot. Bonds5

About (1R)-1-(2-nitrophenyl)butane-1,4-diamine

(1R)-1-(2-nitrophenyl)butane-1,4-diamine (PubChem CID 171198283) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (1R)-1-(2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-(2-nitrophenyl)butane-1,4-diamine
PubChem CID171198283
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name(1R)-1-(2-nitrophenyl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O2/c11-7-3-5-9(12)8-4-1-2-6-10(8)13(14)15/h1-2,4,6,9H,3,5,7,11-12H2/t9-/m1/s1
InChIKeyYQRMNGZVRUKBAD-SECBINFHSA-N
XLogP1.33
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
3-(2-nitrophenyl)propan-1-amine
CID 15715793
(1R)-1-(2-iodophenyl)butane-1,4-diamine
CID 171210506
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of (1R)-1-(2-nitrophenyl)butane-1,4-diamine (CID 171198283) is (1R)-1-(2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for (1R)-1-(2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for (1R)-1-(2-nitrophenyl)butane-1,4-diamine is NCCC[C@@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(2-nitrophenyl)butane-1,4-diamine?
The InChIKey is YQRMNGZVRUKBAD-SECBINFHSA-N. The full InChI is InChI=1S/C10H15N3O2/c11-7-3-5-9(12)8-4-1-2-6-10(8)13(14)15/h1-2,4,6,9H,3,5,7,11-12H2/t9-/m1/s1.
What are the key properties of (1R)-1-(2-nitrophenyl)butane-1,4-diamine?
(1R)-1-(2-nitrophenyl)butane-1,4-diamine has a molecular weight of 209.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 171198283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).